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Showing structure for BMDB0006001 (3'-Hydroxystanozolol)
14299601 -OEChem-03232314433D 57 61 0 1 0 0 0 0 0999 V2000 5.5790 1.4189 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 2.6462 -0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3684 -0.7207 -0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8581 0.5499 -0.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 -0.6676 -0.3288 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2469 -1.0063 0.1898 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2290 0.6283 0.2828 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2871 0.1773 -0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1891 -0.1062 0.3101 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6635 0.6219 -0.3363 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3026 1.7889 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 1.5436 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -1.4708 -0.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7687 -1.6869 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -2.3213 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 -0.8769 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -2.6300 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 1.0269 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 0.5852 1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 -1.8485 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 -0.1544 1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 1.1454 -1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 0.5926 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 -0.6654 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 1.4299 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -0.5338 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -1.1459 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 0.2420 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 1.9185 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 2.7339 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7878 1.6298 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 2.3571 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 -1.3385 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 -2.4986 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 -2.1402 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -3.1543 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -2.2728 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7423 -1.0799 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 -1.1845 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 -3.5385 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -2.8568 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 1.3090 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 1.9246 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 -0.1927 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 1.5405 2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 0.4030 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 -2.2554 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -2.6377 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 -0.9071 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 0.8098 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -0.3835 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 2.2116 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 1.0625 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 0.6032 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 2.3293 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8899 -1.4907 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8530 0.7305 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 55 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 25 1 0 0 0 0 4 57 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14299601 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 10 0.28 18 0.14 2 -0.57 20 0.14 23 -0.12 24 -0.04 25 0.62 3 -0.52 4 -0.41 55 0.4 56 0.4 57 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 5 3 4 23 24 25 rings 5 5 7 10 14 16 rings 6 5 6 7 8 11 12 rings 6 6 8 9 13 15 17 rings 6 9 13 18 20 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 00DA31D100000001 > <PUBCHEM_MMFF94_ENERGY> 99.6411 > <PUBCHEM_FEATURE_SELFOVERLAP> 52.5 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17474389071622288143 10498660 4 18341900709927377888 11315181 36 17703798054726950336 11578080 2 16517919612411305319 11595378 159 16443620186609190557 12011746 2 18272940427370717622 12107183 9 17758671148962613801 12236239 1 17749106711892110540 12390115 104 18272100344821658201 12403259 415 18201435917176769449 12592029 89 18335699421123118963 12596602 18 16660648491953977081 12633257 1 15719392875688358270 12788726 201 17917153792728025456 12969540 114 17274812567441632903 13402501 40 18411699872178770773 13533116 47 17632579318946308942 14528608 73 18413107264268489103 14790565 3 18409172095031215085 15099037 51 18411700993239055471 15183329 4 18411983533431030461 15196674 1 18411418401512981479 15238133 3 18186795890415934216 15788980 27 18187367627212839099 1601671 61 18407759240027783540 17349148 13 17346605174671231353 17959699 21 18409450267098563887 18608769 82 18267589194219989627 18681886 176 18341046410741000960 19862831 5 17775850120308524834 200 152 17632577158424466443 20715895 44 18265329500156018501 21033648 29 18271796947514178713 21267235 1 18410863178743821767 21279426 13 18341333275584955806 21285901 2 18337113354516451636 21421861 104 17750499712243090730 221357 26 18343860026847731277 22393880 68 18201998849913417663 23227448 37 18341891926677397807 23402539 116 18343295977065995957 23559900 14 18059571425566829176 23569914 152 16408179452091269413 3004659 81 18335703806875331030 335352 9 18411138013959608086 34797466 226 17632584893623903308 34934 24 18410570730320679802 350125 39 18411140264458855385 3545911 37 18342176682528645483 3680242 22 18263924337080344338 4073 2 18113624516214946882 4214541 1 18411136927000435989 4280585 95 17337605444502860358 474 4 17748830743105697509 495365 180 17274811489721521666 5104073 3 18409449159234593595 5283173 99 18339641144523125953 542803 24 17676490557336336372 59755656 215 18341898437594565438 6138700 20 18267024964456049670 633830 44 17821728342679328618 7495541 125 10663813083514821454 9709674 26 18267584791493311155 > <PUBCHEM_SHAPE_MULTIPOLES> 492.79 12.27 2.35 1.07 3.23 0.47 0.3 -4.42 -1.99 0.72 -0.28 -0.92 -0.22 0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 1073.797 > <PUBCHEM_SHAPE_VOLUME> 267.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006001 (3'-Hydroxystanozolol)
